Information card for entry 4029490

Structure parameters

• Formula: C28 H14 Cl3 N4
• Calculated formula: C28 H15 Cl3 N4
• SMILES: Clc1ccc(c2c3c([nH]c(c3C#N)N)c(c3ccc(Cl)cc3)c(c2c2ccc(Cl)cc2)C#N)cc1
• Title of publication: One-step synthesis of pyrido[1,2-a]benzimidazole derivatives by a novel multicomponent reaction of chloroacetonitrile, malononitrile, aromatic aldehyde, and pyridine.
• Authors of publication: Yan, Chao Guo; Wang, Qi Fang; Song, Xiao Kai; Sun, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 710 - 718
• a: 11.2812 ± 0.001 Å
• b: 43.28 ± 0.004 Å
• c: 12.7042 ± 0.0012 Å
• α: 90°
• β: 102.177 ± 0.001°
• γ: 90°
• Cell volume: 6063.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2919
• Residual factor for significantly intense reflections: 0.2318
• Weighted residual factors for significantly intense reflections: 0.5674
• Weighted residual factors for all reflections included in the refinement: 0.604
• Goodness-of-fit parameter for all reflections included in the refinement: 2.348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No